(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine

C35H36NO4P — CID 58583038

IUPAC(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine
SMILESCN(C)P1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC3(CCCC3)O[C@H]2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C35H36NO4P/c1-36(2)41-39-34(27-17-7-3-8-18-27,28-19-9-4-10-20-28)31-32(38-33(37-31)25-15-16-26-33)35(40-41,29-21-11-5-12-22-29)30-23-13-6-14-24-30/h3-14,17-24,31-32H,15-16,25-26H2,1-2H3/t31-,32-/m1/s1
InChIKeyNBJMKQWOLOLNTN-ROJLCIKYSA-N
MW565.65 g/mol
LogP7.76
Rot. Bonds5

About (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine

(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine (PubChem CID 58583038) has the molecular formula C35H36NO4P and a molecular weight of 565.65 g/mol. Its IUPAC name is (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine.

Molecular Properties

Compound Name(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine
PubChem CID58583038
Molecular FormulaC35H36NO4P
Molecular Weight565.65 g/mol
Exact Mass565.24
IUPAC Name(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine
SMILESCN(C)P1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC3(CCCC3)O[C@H]2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C35H36NO4P/c1-36(2)41-39-34(27-17-7-3-8-18-27,28-19-9-4-10-20-28)31-32(38-33(37-31)25-15-16-26-33)35(40-41,29-21-11-5-12-22-29)30-23-13-6-14-24-30/h3-14,17-24,31-32H,15-16,25-26H2,1-2H3/t31-,32-/m1/s1
InChIKeyNBJMKQWOLOLNTN-ROJLCIKYSA-N
XLogP7.76
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine?
The IUPAC name of (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine (CID 58583038) is (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine.
What is the SMILES notation for (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine?
The canonical SMILES for (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine is CN(C)P1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC3(CCCC3)O[C@H]2C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine?
The InChIKey is NBJMKQWOLOLNTN-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H36NO4P/c1-36(2)41-39-34(27-17-7-3-8-18-27,28-19-9-4-10-20-28)31-32(38-33(37-31)25-15-16-26-33)35(40-41,29-21-11-5-12-22-29)30-23-13-6-14-24-30/h3-14,17-24,31-32H,15-16,25-26H2,1-2H3/t31-,32-/m1/s1.
What are the key properties of (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine?
(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine has a molecular weight of 565.65 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine is sourced from PubChem (CID 58583038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).